3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol

C14H17NO2S — CID 171859280

IUPAC3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C14H17NO2S/c1-15-8-12(16)14(17)13-7-11(9-18-13)10-5-3-2-4-6-10/h2-7,9,12,14-17H,8H2,1H3
InChIKeyHRZDIRXJBPFVOI-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.03
Rot. Bonds5

About 3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol

3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol (PubChem CID 171859280) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol
PubChem CID171859280
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C14H17NO2S/c1-15-8-12(16)14(17)13-7-11(9-18-13)10-5-3-2-4-6-10/h2-7,9,12,14-17H,8H2,1H3
InChIKeyHRZDIRXJBPFVOI-UHFFFAOYSA-N
XLogP2.03
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol?
The IUPAC name of 3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol (CID 171859280) is 3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol.
What is the SMILES notation for 3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol?
The canonical SMILES for 3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol is CNCC(O)C(O)c1cc(-c2ccccc2)cs1.
What is the InChIKey of 3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol?
The InChIKey is HRZDIRXJBPFVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-15-8-12(16)14(17)13-7-11(9-18-13)10-5-3-2-4-6-10/h2-7,9,12,14-17H,8H2,1H3.
What are the key properties of 3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol?
3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol has a molecular weight of 263.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol is sourced from PubChem (CID 171859280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).